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Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing

Autor
Zanuy, D.; Sayago, F.J.; Revilla-López, G.; Ballano, G.; Agemy, L.; Kotamraju, V.; Jimenez, A.; Cativiela, C.; Nussinov, R.; Sawvel, A.; Ruoslahti, E.; Stucky, G.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of computer-aided molecular design
Data de publicació
2013-01
Volum
27
Número
1
Pàgina inicial
31
Pàgina final
43
DOI
https://doi.org/10.1007/s10822-012-9623-5 Obrir en finestra nova
Projecte finançador
APLICACIONES DE LOS POLÍMEROS CONDUCTORES EN INGENIERÍA Y BIOTECNOLOGÍA
Aminoacidos no proteicos destinados a estudios estructurales y aplicaciones biomedicas (CTQ2010-17436)
Repositori
http://hdl.handle.net/2117/20884 Obrir en finestra nova
Resum
We present a chemical strategy to engineer analogs of the tumor-homing peptide CREKA (Cys-Arg- Glu-Lys-Ala), which binds to fibrin and fibrin-associated clotted plasma proteins in tumor vessels (Simberg et al. in Proc Natl Acad Sci USA 104:932–936, 2007) with improved ability to inhibit tumor growth. Computer mod- eling using a combination of simulated annealing and molecular dynamics were carried out to design targeted replacements aimed at enhancing the stability of the bio- active conformat...
Citació
Zanuy, D. [et al.]. Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing. "Journal of computer-aided molecular design", Gener 2013, vol. 27, núm. 1, p. 31-43.
Paraules clau
Computational Design, Bioactive Conformation Dynamics, Tumor-homing, Peptide, Peptide Synthesis, Tumor Growth Inhibitors, Alpha-amino-acids, Solid-phase Synthesis, Stereoselective-synthesis, Receptor Antagonists, Molecular-dynamics, Highly Potent, Inhibitors, Pentapeptide, Conformation, Simulation
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

  • Zanuy Gomara, David  (autor)
  • Sayago García, Francisco Javier  (autor)
  • Revilla Lopez, Guillermo  (autor)
  • Ballano Ballano, María Gema  (autor)
  • Agemy, Lilach  (autor)
  • Kotamraju, Venkata Ramana  (autor)
  • Jimenez Sanz, Ana Isabel  (autor)
  • Cativiela, Carlos  (autor)
  • Nussinov, Ruth  (autor)
  • Sawvel, April M.  (autor)
  • Ruoslahti, Erkki  (autor)
  • Stucky, Galen  (autor)
  • Aleman Llanso, Carlos Enrique  (autor)